7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one

C30H36ClN5O2 — CID 46896758

IUPAC7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1
InChIInChI=1S/C30H36ClN5O2/c1-32-11-7-22(8-12-32)20-33-15-17-35(18-16-33)28(37)10-14-34-13-9-23-5-6-25(19-27(23)34)36-21-24-3-2-4-26(31)29(24)30(36)38/h2-6,9,13,19,22H,7-8,10-12,14-18,20-21H2,1H3
InChIKeyGMBFAEZMZXPAJX-UHFFFAOYSA-N
MW534.10 g/mol
LogP4.33
Rot. Bonds6

About 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one

7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one (PubChem CID 46896758) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one
PubChem CID46896758
Molecular FormulaC30H36ClN5O2
Molecular Weight534.10 g/mol
Exact Mass533.26
IUPAC Name7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one
SMILESCN1CCC(CN2CCN(C(=O)CCn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1
InChIInChI=1S/C30H36ClN5O2/c1-32-11-7-22(8-12-32)20-33-15-17-35(18-16-33)28(37)10-14-34-13-9-23-5-6-25(19-27(23)34)36-21-24-3-2-4-26(31)29(24)30(36)38/h2-6,9,13,19,22H,7-8,10-12,14-18,20-21H2,1H3
InChIKeyGMBFAEZMZXPAJX-UHFFFAOYSA-N
XLogP4.33
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.10
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-Chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158909
3,5-dichloro-N-[4-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methylcarbamoyl]phenyl]benzamide
CID 44532961
(1R,5S)-8-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 164619107
2-Chloro-N-[(1Z)-1-(1-ethyl-1H-indol-3-YL)-3-(4-methylpiperazin-1-YL)-3-oxoprop-1-EN-2-YL]benzamide
CID 24792881
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 72736890
2-[[1-[6-chloro-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-yl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 162667293
[5-Chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
CID 118717936
N-(4-chlorophenyl)-N-methyl-2-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzamide
CID 44409356
4-[4-[2-(2-Chloro-4-fluorophenyl)acetyl]piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
CID 45488494
(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 164621149
2-Chloro-N-[(1Z)-3-(2,3-dihydro-1H-indol-1-YL)-1-(1-ethyl-1H-indol-3-YL)-3-oxoprop-1-EN-2-YL]benzamide
CID 23806672
2-chloro-4-[4-(indol-1-ylmethyl)piperidin-1-yl]-N,N-dimethylbenzamide
CID 172465085

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one (CID 46896758) is 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one is CN1CCC(CN2CCN(C(=O)CCn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1.
What is the InChIKey of 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one?
The InChIKey is GMBFAEZMZXPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-32-11-7-22(8-12-32)20-33-15-17-35(18-16-33)28(37)10-14-34-13-9-23-5-6-25(19-27(23)34)36-21-24-3-2-4-26(31)29(24)30(36)38/h2-6,9,13,19,22H,7-8,10-12,14-18,20-21H2,1H3.
What are the key properties of 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one?
7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one has a molecular weight of 534.10 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-6-yl]-3H-isoindol-1-one is sourced from PubChem (CID 46896758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).